1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate

C19H28N2O4 — CID 162726373

IUPAC1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(Cc2ccccn2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H28N2O4/c1-5-24-16(22)19(14-15-8-6-7-11-20-15)9-12-21(13-10-19)17(23)25-18(2,3)4/h6-8,11H,5,9-10,12-14H2,1-4H3
InChIKeyUNQGSPHCGWLUKO-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.20
Rot. Bonds4

About 1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate (PubChem CID 162726373) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate
PubChem CID162726373
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(Cc2ccccn2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H28N2O4/c1-5-24-16(22)19(14-15-8-6-7-11-20-15)9-12-21(13-10-19)17(23)25-18(2,3)4/h6-8,11H,5,9-10,12-14H2,1-4H3
InChIKeyUNQGSPHCGWLUKO-UHFFFAOYSA-N
XLogP3.20
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-amino-3-(pyridin-2-ylmethyl)pyrrolidine-1-carboxylate
CID 83694152
1-O-tert-butyl 4-O-ethyl 4-[(2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate
CID 54074348
1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 171699825
1-O-tert-butyl 4-O-ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-4-phenylmethoxy-2-pyridinyl]methyl]piperidine-1,4-dicarboxylate
CID 66890101
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747
1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride
CID 77230486
1-O-tert-butyl 4-O-ethyl 4-pyridin-4-ylpiperidine-1,4-dicarboxylate
CID 58993693
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111023278
tert-butyl 4-acetyl-4-pyridin-2-ylpiperidine-1-carboxylate
CID 67465657
1-O-tert-butyl 4-O-ethyl 4-[2-(4-phenoxyphenyl)sulfanylethyl]piperidine-1,4-dicarboxylate
CID 22893201
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate (CID 162726373) is 1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate is CCOC(=O)C1(Cc2ccccn2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate?
The InChIKey is UNQGSPHCGWLUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-5-24-16(22)19(14-15-8-6-7-11-20-15)9-12-21(13-10-19)17(23)25-18(2,3)4/h6-8,11H,5,9-10,12-14H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate has a molecular weight of 348.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 162726373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).